ChemSpider 2D Image | 2-Amino-1-[(E)-(3-ethoxy-4-hydroxybenzylidene)amino]-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H22N6O3

2-Amino-1-[(E)-(3-ethoxy-4-hydroxybenzylidene)amino]-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC26H22N6O3
  • Average mass466.491 Da
  • Monoisotopic mass466.175354 Da
  • ChemSpider ID20522830

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]amino]-N-phenyl- [ACD/Index Name]
2-Amino-1-[(E)-(3-ethoxy-4-hydroxybenzyliden)amino]-N-phenyl-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[(E)-(3-ethoxy-4-hydroxybenzylidene)amino]-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[(E)-(3-éthoxy-4-hydroxybenzylidène)amino]-N-phényl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
(E)-2-amino-1-((3-ethoxy-4-hydroxybenzylidene)amino)-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
{1-[(1E)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl]-2-aminopyrrolo[2,3-b]quinoxalin-3-yl}-N-benzamide
2-Amino-1-[(3-ethoxy-4-hydroxy-benzylidene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid phenylamide
2-Amino-1-{[(E)-(3-ethoxy-4-hydroxyphenyl)methylene]amino}-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-1-{[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]amino}-N-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
714937-78-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 244.90
    ACD/KOC (pH 5.5): 1777.18
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 209.31
    ACD/KOC (pH 7.4): 1518.97
    Polar Surface Area: 128 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 334.7±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-019  (Modified Grain method)
    Subcooled liquid VP: 3.3E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9642
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068972 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.830E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -25.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9994  (months      )
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3086
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6983
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.4E-014 Pa (3.3E-016 mm Hg)
  Log Koa (Koawin est  ): 27.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+007 
       Octanol/air (Koa) model:  5.7E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7920 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.264E+006
      Log Koc:  6.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.080 (BCF = 12.03)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.882E+023  hours   (2.451E+022 days)
    Half-Life from Model Lake : 6.416E+024  hours   (2.673E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.84e-011       1            1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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